6433507
 OpenBabel05082101313D

 40 40  0  0  1  0  0  0  0  0999 V2000
   -1.2906   -1.8172   -0.3099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0917   -2.0689    1.1148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0269    0.3950    0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5748    0.5185    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8821    1.6588    0.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7301   -0.7519    0.4529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0533    2.1325   -0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6701   -0.5254   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9820    3.3343   -0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6788   -0.1232    0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0601    0.1211    0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5723   -2.1644    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004   -0.4437   -0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8953    0.9119    1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2739   -2.6913   -1.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8089   -0.2118   -1.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2038    1.1438    0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6605    0.5818   -0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534    0.0930    1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6093   -0.2612    0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5854    0.7925   -0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0995    1.3498    0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4318    2.4609    1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8699    1.4585    1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6984   -1.0535    1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4603    1.3230   -1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0846    2.4134   -1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8103   -0.6570   -1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5891    4.1744   -0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9780    3.0877   -0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0878    3.6608   -1.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4862    0.0439    1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803   -1.0854   -1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5539    1.3579    1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3093   -2.9337   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2801   -1.9300   -1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774   -3.6000   -1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1668   -0.6533   -2.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8672    1.7619    1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6797    0.7614   -0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  1  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  2  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  2  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  2  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6433507

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
178
171
181
79
61
109
40
33
170
177
165
192
174
173
45
50
128
100
164
94
159
3
106
190
32
135
31
183
144
78
162
91
154
175
166
93
99
188
138
63
193
11
151
160
114
67
88
107
133
122
161
150
102
70
28
187
76
176
49
191
118
143
48
85
111
179
153
121
184
6
39
163
112
68
147
77
108
75
46
136
41
57
115
180
44
117
20
185
142
60
26
64
123
103
52
12
16
95
51
96
27
90
58
158
186
139
168
73
97
105
87
194
74
140
24
126
65
189
83
101
19
66
53
82
182
124
29
17
10
23
130
36
56
119
92
84
129
157
4
62
149
15
167
98
89
30
21
145
72
116
137
125
104
42
120
22
7
5
35
37
59
113
148
71
13
156
86
131
80
8
18
43
55
25
155
134
127
141
34
38
169
2
9
132
47
146
54
81
110
172
152
14
69

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 -0.18
11 0.03
12 0.66
13 -0.15
14 -0.15
15 0.06
16 -0.15
17 -0.15
18 -0.15
2 -0.57
28 0.15
32 0.15
33 0.15
34 0.15
38 0.15
39 0.15
40 0.15
6 0.42
8 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 9 hydrophobe
4 3 4 5 7 hydrophobe
6 11 13 14 16 17 18 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00622AE3000000AB

>  <PUBCHEM_MMFF94_ENERGY>
50.1522

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18411702088492814648
10498660 4 18413670197390551704
105312 117 18337670819886293453
10680689 15 18342464793335739466
10912923 1 17313102003723081248
11405975 8 18272374153102274146
12390115 104 18340776927714043809
12616971 3 16950284005754379388
12969540 114 18266729204386379909
13760787 5 15267353937605902346
14251764 75 17909830938804988985
14508225 48 18126272289517908279
167882 2 18122624942754855903
17138139 8 13541591212054270021
17834072 32 18336546015106745405
17844677 252 18341056332299967064
200 152 15430586381182263090
20645477 56 18342183267093370627
20645477 70 16988572273298327998
21065201 7 18341049705134001842
21426921 1 18338233868645139099
21709351 56 18131071580331863748
23402539 116 18260267473665892988
23557571 272 18271251611590597508
23559900 14 18060143107515888426
268830 7 16443354203890713964
3268164 11 18337667624024488606
3545911 37 18271814518515211712
4028521 119 18342739580916468961
4214541 1 18130795585379936370
5104073 3 18202005447674508730
5281201 14 18058740225062605728
5283173 99 18342731918789706309
53917941 68 18337658751207435693
6327066 14 18261668156843473077
633830 44 17386013858034659474
77779 3 18059865008188319722
90127 26 18337962298089535472

>  <PUBCHEM_SHAPE_MULTIPOLES>
358.69
13.01
2.88
1.19
9.3
0.03
-0.13
7.68
-2.57
-6.81
-0.84
0.13
0
1.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
718.232

>  <PUBCHEM_SHAPE_VOLUME>
210.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
